Crystallography Open Database

Information card for entry 4310658

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Structure parameters

Formula	C9 H22 Cl Cu N4 O4.5
Calculated formula	C9 H22 Cl Cu N4 O4.5
Title of publication	Functionalized Macrocycles from Functionalized Tetra-Amines: Pendent-Arm Macrocycles Derived from Dichloropivalic Acid
Authors of publication	Paul V. Bernhardt; Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1681 - 1688
a	9.522 ± 0.001 Å
b	14.165 ± 0.004 Å
c	21.528 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2903.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P b n m
Hall space group symbol	-P 2c 2ab
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4310658.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310658.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310658.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310658.cif
2146	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310658 via cif-deposit CGI script.	4310658.cif